Showing metabocard for butanoic acid (MMDBc0054375)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:09:33 UTC
Update Date2022-09-01 02:28:45 UTC
Metabolite IDMMDBc0054375
Metabolite Identification
Common Namebutanoic acid
Descriptionbutyrate, also known as 1-butanoate or 1-butanoic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. butyrate is a weakly acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9226dc3cb8>


  Mrv1533004241518322D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007f9226dc3cb8>

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3D SDF for #<Metabolite:0x00007f9226dc3cb8>

  Mrv1533004241518322D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0054375

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <INCHI_KEY>
FERIUCNNQQJTOY-UHFFFAOYSA-M

> <FORMULA>
C4H7O2

> <MOLECULAR_WEIGHT>
87.099

> <EXACT_MASS>
87.045153045

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.802521008191256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
32.7087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9226dc3cb8>
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PDB for #<Metabolite:0x00007f9226dc3cb8>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x00007f9226dc3cb8>
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SMILES for #<Metabolite:0x00007f9226dc3cb8>
CCCC([O-])=O
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INCHI for #<Metabolite:0x00007f9226dc3cb8>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
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Synonyms
ValueSource
1-ButanoateChEBI
1-ButyrateChEBI
1-PropanecarboxylateChEBI
ButanateChEBI
ButanoateChEBI
Butanoic acid, ion(1-)ChEBI
CH3-[CH2]2-COO(-)ChEBI
N-ButanoateChEBI
N-ButyrateChEBI
PropanecarboxylateChEBI
PropylformateChEBI
1-Butanoic acidGenerator
1-Butyric acidGenerator
1-Propanecarboxylic acidGenerator
Butanic acidGenerator
Butanoic acidGenerator
Butanoate, ion(1-)Generator
N-Butanoic acidGenerator
N-Butyric acidGenerator
Propanecarboxylic acidGenerator
Propylformic acidGenerator
Butyric acidGenerator
Molecular FormulaC4H7O2
Average Mass87.099
Monoisotopic Mass87.045153045
IUPAC Namebutanoate
Traditional Namebutyrate
CAS Registry NumberNot Available
SMILES
CCCC([O-])=O
InChI Identifier
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChI KeyFERIUCNNQQJTOY-UHFFFAOYSA-M